INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL.

XXVIII, 961-963 (1985)

Author Index to Volume XXVIII

Abu-Eittah, R. H. Gajek, Z.
—; Hamed, M. M.; El- , A.: Molecular-Orbital —,; Mulak, J.: A New Method of Calculation of
Treatment of Some Heterocycles With Three Interionic Coulomb Exchange Contribution to
Hetero-Atoms and Their Benzo-Derivatives, 731 the Crystal Field Parameters, 889
Alexander, S. A. See Kulkarni, A. D., 451 George, Thomas F. See Murphy, W. C., 631
Ghose, A. K.
—; Crippen, G. M.: Molecular Orbital Study of the
Balasubramanian, K. Ring a Basicity of Various Dihydrofolate
—,; Randic, M.: Spectral Polynomials of Systems with Reductase Inhibitors, 315
General Interactions, 481 Gianturco, F. A. See Staemmler, V., 553
Banerjee, M. —,; Palma, A.; Lamanna, V. T.; Petrella, G.:
—; Bhattacharyya, S. P.: The INDO/2- Collisional Transfer of Rovibrational Ene
Hole Potential) Method for ExcitedS from Quantum Calculations. II. The Case LiH
Comparison with the Simple INDO/2- HP iP(Hole with He, 499
Potential) Method, 565 Glass, R.
Bendale, R. D. See Gadre, S. R., 311 Theoretical ey to the Evaluation of Spin-Only
Bhattacharyya, S. P. See Banerjee, M., 565 Magnetic Form Factors for Many-Electron
Born, G. Atomic Systems, 649
Correlated Electron Propagator Theory and Gomez-Jeria, J. S.
Applications for Open-Shell Atoms and —; Morales-Lagos, D.; J. 1;
Molecules, 335 Saavedra-Aguilar, J. C.: tum-Chemical
Brickmann, J. Study of the Relation Between Electronic
—; Hofmann, P.; Schmidt, P. C.: Measures of Structure and pA? in a Series of 5-Substituted
Stochasticity for Nonstationary Initial Tryptamines, 421
Preparations of Coupled Oscillators, 109 Gouterman, M. See Rawlings, D. C., 773, 797, 823
Grenet, G. See Kibler, M., 213
Application of Modified Neumann Expansion for Gresh, N.
Analytical Evaluation of Two-Center, Two- —; Pullman, A.; Claverie, P.: Cation—Ligand
Electron Integrals Over Slater-Type Orbitals, Interactions: Reproduction of Extended Basis
853 Set Ab Initio SCF Computations by the SIBFA 2
Additive Procedure, 757
Grossman, S. C.
Castro, E. A. See Fernandez,F. M., 603 Chemical Ordering of Molecules: A Graph
Chiu, Y.-N. Theoretical Approach to Structure-Property
Time-Reversal Symmetry in Molecular Rovibronic Studies, 1
States and in -Order Processes, 843 Guschlbauer, W. See Lesyng, B., 517
Cisneros, A.
—; McIntosh, H. V.: A Proposed Definition of
Resonant States, 135 Hamed,
M. M. See Abu-Eittah,
R. H., 731
Cizek, J. Hariharan, P.C
—; Vrscay, E. R.: Inner Projection With and Without —; Kaufman, J. Is , A. H.; Miller, R. S.: Ab
Perturbation Theory: The Anharmonic Initio MODPOT/VRDDO/MERGE Calculations on
Oscillator Revisited and the Quadratic Zeeman Energetic Compounds. IV. Nitrocubanes:
Effect in Ground-State Hydrogen, 665 Mononitro to Octanitro Quantum Chemical
Claverie, P. See Gresh, N., 757 Calculations and Electrostatic Molecular
Crippen, G. M. See Ghose, A. K., 315 Potential Contour Maps, 39
Hashimoto, K.
Length Dependence of the Optical Transition
Davidson, E. R. See Rawlings, D. C., 773, 797, 823 Energies of the Exactly Solvable Hubbard Model
De Siqueira, M. L. See Kinoshita, D. L., 85 for Linear Polyenes, 581
Dykstra, C. E. See Jasien, P. G., 411 Heaton, M. M.
—; Mills, D.: Ab initio Q
on Trifl
El-Azhary, A. See Abu-Eittah, R. H., 731
On the Electronic Structure of Transition-Metal
Complexes II. Bonding Characteristics in
Feller, D. See Rawlings, D. C., 773, 797, 823 Titanium Chloride Systems, 715
Fernandez,F. M. On the Electronic Structure of Transition Metal
—; Castro, E. A.: Perturbation Calculation on the Complexes I. An INDO-MO Investigation of Some
Hydrogen Atom in Electric and Magnetic Fields, Octahedral Complex Ions, 877
603 Hofmann, P. See Brickmann, J., 109
Ferreira, L. G. See Kinoshita, D. L., 85 Huber, D.
Fisher, J. See Regier, P. E., 429 ies of Vibrating and Molecules by
ider Operators, 245

Gadre, S. R.
—+; Bendale, R. D.: Maximization of Atomic Igawa, A.
Information-Entropy Sum in Configuration and An MC-SCF Procedure Using an Orthogonal
Momentum Spaces, 311 Transformation Represented by a Direct Sum of

© 1985 John Wiley & Sons, Inc.

 AUTHOR
Ishida, K.
Molecular In Arising in the Use of the
Hiller-Sucher-Feinbe: —Harriman Identity for
Describing the Fermi-Contact Interaction, 349
Jaiswal, P.S.
—,; Lahiry, S.: On the Evaluation of the Integral
(p,/6/év/s) Occurring in Covalency Reduction
‘actor, 723
——_ K. See Wilson, S., 525
—; Mei . L.; Wasilewski, J.: Davidson-Type
* Corrections for Quasidegenerate States, 931
dasien, P. G.
—+; Dykstra, C. E.: First Derivatives of Correlated
ave Functions by a Matrix-Oriented Method:
Preliminary Application to Molecular Dipole
and Quadrupole Moments, 411
dJeziorek, D. See Schneider, F., 921
—; Zurawski, B.: Theoretical Investigation of the
Na* + Hp» System. I. Ad initio Calculations
Including Electron Correlations of Potential
rgy Hypersurface, 297
dug, K. See Muller-Remmers, P. L., 691, 703
Kaldor, U.
Can Nondegenerate Many-Body Perturbation
Theory Be Applied to Quasidegenerate
Electronic States?, 103
Kaliszan, R. See Pilarski, B., 233
Karwowski, J.
—; Kobus, J.: Quasirelativistic Methods, 741
—; Styszynski, J.: Ground-State Energies of Closed-
Shell Atoms, 27
Katriel, J.
—,; Paldus, J.; Pauncz, R.: Generalized Dirac
Identities and Explicit Relations ~~ the
Permutational Symmetry and the Spi
Operators for Systems of Identical Setidien, 181
Kaufman, J. J. See Hariharan, P. C., 39
Kejna, A. See Schneider, F., 921
Kibler,
—,; Grenet, G.: Energy Levelsof P. tic Ions:
Algebra. III. The Case of Ions in Cubical
Symmetry, 213
Kinoshita, D. L.
—; Ferreira, L.. G.; De Siqueira, M. L.: Variational
nee Method for olyatomic Molecules: SF¢,
Kobus, J. See Karwowski, J., 741
Kulkarni, A. D.
—,; Alexander, S. A.; Matsen, F. A.: Effect of
Hubbard Interaction on Solitonic Excitations in
Polyacetylene, 451
Lahiry, S. See Jaiswal, P. S., 723
Lamanna, V. T. See Gianturco, F. A., 499
Lesyng, B.
—; Marck, C.; Guschlbauer, W.: Ab initio
Calculations on the Barrier to Pseudorotation of
Model 2’-Deoxyfuranose and 2’-Deoxy-2’-
Fluorofuranose Rings, 517
Lowrey, A. H. See Hariharan, P. C., 39
Marck, C. See Lesyng, B., 517
Matsen, F. A. See Kulkarni, A. D., 451
Mayer, I.
Bond Order and Valence: Relations to Mulliken’s
Population Analysis, 419
McIntosh, H. V. See Cisneros, A., 135
Meissner, L. See Jankowski, K., 931
Mezey,
A Comparison of Two Group Theoretical Models of
Reaction Mechanisms on Potential Surfaces, 387
Miller, R. S. See Hariharan, P. C., 39
Mills, D. See Heaton, M. M., 163
Morales-Lagos, D. See Gomez-Jeria, J. S., 421
Mulak, J. See Gajek, Z., 889
INDEX
Muller-Remmers, P. L.
=~ + Jug.K.: Orbital Correlation Diagrams Based on
| 7 Variation of Moments I.
Theory, 691
—; Jug, K.: Orbital Correlation Based on
Maiticonfigurational Variation of Moments II.
703
Murp 4
—,; George, F.: Overlap
Atom—Metal Surface Interactions,63
Murrell,J.N. See Schmelzer, A., 287
Olszewski, S.
Angular-Momentum Quantization Applied to the
Thomas—Fermi Atom, 913
Osmialowski, K. See Pilarski, B., 233, 239
Otto, P.
The Pseudo-Polarization Tensor Mutually
Consistent Field (PPT-MCF) Method: A New
Approach to Study Intermolecular Interactions
on its Application to Dimeric and Trimeric
Water Configurations, 895
Paldus, J. < + J., 181; Takahashi,
M., 459;
Wilson, S.,
Palma, A. See ae F. A., 499
Panin, A. I.
Contraction Operator Over Electronic Fock Space. I.
Symmetry Properties, 861
Pauncz, R. See Katriel, J., 181
Petrella, G. See Gianturco, F. A., 499
Piecuch, P.
Supplement to Spherical Tensor Theo
Range Interactions between Two Mole 375
Pilarski, B.
—; Osmialowski, K.: The Relationship between
Electron Densities and the pK, Values in a
Series of Methylpyrazines, 239
—; Osmialowski, K.; Kaliszan, R.: The Relationship
between Electron Densities and the Electronic
Substituent Constants for Substituted
Pyridines, 233
Pueyo, L. See Sordo, J. A., 687
Pullman, A. See Gresh, N., 757
Randic, M. See Balasubramanian, K., 481
Rawlings, D. C.
—; Gouterman, M.; Davidson, E. R.; Feller, D.:
Theoretical Investigations of Fe Porphyrins V.
Low-Lying Electronic States of
Bisammineporphinatoiron(III), 823
—,; Gouterman, M.; Davidson, E. R.; Feller, D.:
Theoretical Investigations of the Electronic
States of Porphyrins. III. Low-Lying Electronic
States of Porphinatoiron(II), 773
—+; Gouterman, M.; Davidson, E. R.,; Feller, D.:
Theoretical Investigations of the Electronic
States of IV. Low--Lying Electronic
States of B p (II), 797
Regier, P. E.
—,; Fisher, J.; Sharma, B. S.; Thakkar, A. J.: Gaussian
vs. Slater Representations of d Orbitals: An
Information Theoretic Appraisal Based on Both
Position and + emer pace Properties, 429
Rodriguez-Gatica, J. I. See Gomez-Jeria, J. S., 421
Run-Sheng, C. See Yi, X., 573
Saavedra-Aguilar, J.C. See Gomez-Jeria, J. S., 421
Saito, M. See Sarai, A., 399
A.
—; Saito, M.: Theoretical Studies on the Interaction
of Proteins with Base Pairs. II. Effect of
External H-Bond Interactions on the Stability of
Guanine—Cytosine and Non-Watson-Crick
Pairs, 399
Schmelzer, A.
—,; Murrell, J. N.: The General Analytic Expression
for S,-Symmetry-Invariant Potential Functions
of Tetra-Atomic Homonuclear Molecules, 287
 AUTHOR INDEX 963

Schmidt, P. C. See Brickmann, J., 109 Symmetry Aspects of Diatomics-in-Molecules (DIM)

Schneider,F. Calculations II: Construction of Symmetry-
—+; Jeziorek, D.; Kejna, A.; Zurawski, B.: Theoretical Adapted Diatomic Fragment Subspaces, 943
Investigation of the Nat + H, ‘System IL. Fit of Volkov, S. V. See Zasukha, V. A., 17
the Potential Energy Surface for Inelastic Vrscay, E. R. See Cizek, J., 665
Collision Calculations, 921
Sharma, B. S. See Regier, P. E., 429
Sordo,J. A. Wasilewski, J. See Jankowski, K., 931
— Fee Ls AS ity Test
for the Weiner, B
—Roothaan
SCF Wave Functions, Propagator Approximations, 61
n,
Stacamler, V —; Jankowski, K.; Paldus, J.: of
Gianturco, F. A.: Adiabatic SCF = Nondegenerate Many-Body Perturbation
Curves Relevant to Proton—OxygenM Theory to Quasi- Ano Electronic States.
Collisions, 553 II. A Two-State Model, 525
Styszynski,
J. See Karwowski, J., 27 Wormer, P. E. S.
Matrix Elements Between Spin-Bonded Functions in
a Hole-Particle Formalism, 609
Takahashi, M.
—; Paldus, J.: Bondtory Alternation in Cyclic
Polyenes. VI. Cou “4 - Approach with
Wannier Orbital Yang, C.
Thakkar, A. J. See ove, P.PE, 429
Thole, B. T. ux itals ofOxy-ions, 641
Least-Squares Numerical Rayleigh-Ritz and
Minimum-Variance for Molecular —; Run-Sheng, C.: Effect of Some Factors on the
Calculations, 535 Energy Band Structure of Proteins, 573
Tillieu,
J. See Van Groenendael, A., 269

Van Groenendael, A. Zasukha, V.A.

—-; Tillieu,J.: Usage de l’Algebre de Lie su (n) dans —; Volkov, S. V.: Theory and Mechanism of Electron
l’Etude des Systemes Quantiques a n Etats. V. Transfer in a Condensed Medium at High
+ aux Systemes Composes, 269 Temperatures with Allowance for Change in
Vojtik,J. Vibrational Frequencies, 17
ics-in-Mol }
(DIM) ——— B. See Jeziorek, D., 297; Schneider, F.,
of Spin-Adapted 1
Bases, 593 .

q
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXVIII, 965-966 (1985)

Subject Index to Volume XXVIII

Ab initio calculation, 399 Fragment subspaces, 593, 943

Ab initio calculations with electron enti, 297 Fragment transformations, 593, 943
Ab initio MODPOT/VRDDO/MERGE,
Ab initio molecular-orbital otal 163
Anharmonic oscillator, 665 Gaussian orbitals, 429
Atom-metal surface interactions, 631 Green’s function, 335
Average hole potential method, 565 Ground-state energies, 27
Group theory of reaction mechanisms, 387

Basicity, 315
Basis set quality,
687 Hamiltonian matrix elements, 609
Bi ineporphinatoiron(II), electronic states, 797 Hartree—-Fock—Roothaan wavefunctions, 687
Bi ineporp hinatoiron(III), electronic states, 823 Hartree-Fock theory, 741
Bond strength, 641 He-LiH inelastic collisions, 499
High temperatures, 17
Hiller-Sucher-Feinberg—Harriman identity, 349
Cation-ligand interactions, 757 Hubbard interaction, 451
Chemical ordering of molecules, 1 Hubbard model, 581
CI calculations, 451 Hybrid orbital, 641
Configuration interaction wavefunctions, 649 Hydrogen bond, 399
Contraction operator, 861
Convergence properties, 525
Correlated, 335 Indole derivatives, 421
Correlated orbitals, 691 INDO-MO method, 715
Correlation effects, 411, 649 Integral transformation, 203
Correlation energy, 451 Integrity basis, 287
Coulomb exchange, 889 Interionic, 889
Coupled oscillators, 109 Intermolecular interactions, 895
Covalence, 723 Invariant theory, 287
Crystal- and ligand-field theories, 213 Ionic excited states, 581
Crystal field, 889 Ionization potentials, 85
Crystal orbital, 573 Irreducible spherical/hyper/polarizabilities, 375
Cubanes, 39
Cyclic polyenes, 459
Lie algebra su (n), 269
Lieb-Wu equations, 581
Davidson-type corrections, 931 Linear polyenes, 581
Density operator, 269 Local energy, 535
Derivative methods, 411 Long-range intermolecular interactions, 375
Di + 2 1
43 be

Dipole moments, 411

Dirac—Hartree—Fock, 27
Dirac identities, 181 Magnetic form factors, 649
Direct optimization, 203 Many-body perturbation theory, 525
Direct sum of two-by-two rotations, 203 Many-electron atomic systems, 649
DNA melting, 399 Mathematical method in physics, 269
d-orbital, 641 Matrix elements, 245
Maximum overlap, 641
J
d orbitals, 429
Double perturbation series, 603 MC-SCF, 203
Metastable states, 135
Method of molecular calculation, 85
Electron, 17 Methylpyrazines, 239
Electron densities, 233, 239 Molecular integrals, 349
Electron density, 311 Molecular-orbital calculations, 731, 877
Electronic structure of molecules, 85 Molecular potential functions, 287
Electron momentum density, 311 Molecular rotations, 245
Electron propagator, 335 Molecular vibrations, 245
Electrostatic molecular potential contour maps, 39 Momentum space, 429
Energetic compounds, 39 Mutation, 399
Energy bands, 573
Entropy maximization procedure, 311
Nat*/H, system, 921
Finite dimensional, 269 Nitrocubanes, 39
Forbidden bandwidths, 573 Nucleic acid, 399
Forbidden reactions, 703 Numerical methods, 535

© John Wiley & Sons, Inc.

2
966 SUBJECT INDEX

Open-shell, 335 Self consistent electron pair theory, 411

Optical transition energy, 581 SPs, 85
Orbital diagrams, 691, 703 SIBFA 2 procedure, 757
Orthogonal t fe ition, 203 Size extensivity, 525
Oxy-ion, 641 Slater orbitals, 429, 853
Solitons, 451
Spectral density, 135
Pade approximants, 525 Spectral polynomials, 481
Permutation representations of T4, 287 Spherical multipole moments, 375
Perturbation theory, 103, 375, 665 Spherical tensor formalism, 375
Perturbation theory without wave function, 603 Spin-adapted basis, 593, 943
P-integral in ligand field, 723 Stark—Zeeman effect, 603
Polyacetylene, 451 Steric effect, 421
Polyatomic basis functions, 593, 943 STO bases, 687
Porphyrin rings, 773 Stochasticity, 109
Porphyrins, 797, 823 Structure-activity relationships, 421
Position space, 429 Structure-property studies, 1
Potential energy hypersurface, 297 Synthesis planning, 387
Potential surfaces, 387
PPT-MCF method, 895
Propagator approximation scheme, 61
Protein, Tautomerism, 315
Proteins, 573 —e determination of equilibrium constants,
Proton—Oy2 scattering SCF potential energy curves, 21
553 Theoretical studies of Na*/H», 297
Pseudorotation barrier calculations, 517 Theory, 17
Pteridines, 315 Thomas-Fermi atom, 913
pK, values, 239 Time-reversal symmetry, 843
Pyridines, 233 Transfer, 17
Transition-metal complexes, 715
Trifluoromethylamine, 163
Quadrupole moments, 411 Ta-symmetry invariants, 287
Quantum pharmacology, 421 Two-center two-electron integrals, 853
Quantum theory, 269
Quasidegenerate electronic states, 103, 525
Quasidegenerate states, 931 Unitary group, 335
Quasirelativistic equations, 741 |

Variational cellular method, 85

Reaction mechanisms, 387 Vibration-rotation coupling, 245
Reaction paths, 387
Receptor binding affinity, 421
Reduction factor, 723
Representability problem, 861 Watson hamiltonian, 245
Resonances, 135 Wick’s theorem, 609

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